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	hartrees
Energy at 0K	-210.068100
Energy at 298.15K	-210.072524
Nuclear repulsion energy	138.264686

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3058	8.10
2	A'	3189	3051	4.46
3	A'	3149	3013	10.07
4	A'	3050	2918	12.53
5	A'	2354	2252	24.07
6	A'	1726	1651	22.59
7	A'	1507	1442	17.83
8	A'	1433	1371	2.32
9	A'	1342	1284	0.88
10	A'	1322	1265	0.56
11	A'	1146	1097	0.16
12	A'	1057	1011	6.43
13	A'	921	881	8.17
14	A'	563	538	0.04
15	A'	396	379	1.47
16	A'	176	168	4.03
17	A"	3109	2974	10.10
18	A"	1498	1433	9.76
19	A"	1074	1028	0.09
20	A"	993	950	40.01
21	A"	806	771	1.56
22	A"	502	481	5.96
23	A"	199	190	1.89
24	A"	174	166	0.70

Atom	x (Å)	y (Å)	z (Å)
H1	2.660	0.414	0.000
H2	2.634	-1.131	0.880
H3	2.634	-1.131	-0.880
C4	2.248	-0.600	0.000
H5	0.261	-1.568	0.000
C6	0.757	-0.598	0.000
H7	0.453	1.500	0.000
C8	0.000	0.511	0.000
N9	-2.589	0.459	0.000
C10	-1.425	0.471	0.000

	H1	H2	H3	C4	H5	C6	H7	C8	N9	C10
H1		1.7782	1.7782	1.0941	3.1111	2.1547	2.4597	2.6616	5.2494	4.0855
H2	1.7782		1.7591	1.0978	2.5682	2.1406	3.5296	3.2264	5.5309	4.4522
H3	1.7782	1.7591		1.0978	2.5682	2.1406	3.5296	3.2264	5.5309	4.4522
C4	1.0941	1.0978	1.0978		2.2102	1.4911	2.7630	2.5076	4.9522	3.8265
H5	3.1111	2.5682	2.5682	2.2102		1.0894	3.0739	2.0945	3.4975	2.6457
C6	2.1547	2.1406	2.1406	1.4911	1.0894		2.1199	1.3422	3.5094	2.4301
H7	2.4597	3.5296	3.5296	2.7630	3.0739	2.1199		1.0885	3.2158	2.1420
C8	2.6616	3.2264	3.2264	2.5076	2.0945	1.3422	1.0885		2.5899	1.4259
N9	5.2494	5.5309	5.5309	4.9522	3.4975	3.5094	3.2158	2.5899		1.1641
C10	4.0855	4.4522	4.4522	3.8265	2.6457	2.4301	2.1420	1.4259	1.1641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C4	H2	108.445	H1	C4	H3	108.445
H1	C4	C6	112.004	H2	C4	H3	106.489
H2	C4	C6	110.633	H3	C4	C6	110.633
C4	C6	H5	116.996	C4	C6	C8	124.432
H5	C6	C8	118.571	C6	C8	H7	121.059
C6	C8	C10	122.749	H7	C8	C10	116.192
C8	C10	N9	178.995

All results from a given calculation for C₄H₅N ((E)-2-Butenenitrile)

using model chemistry: B3PW91/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken	ESP
1	H	0.191	0.103
2	H	0.200	0.106
3	H	0.200	0.106
4	C	-0.566	-0.289
5	H	0.195	0.110
6	C	-0.080	0.095
7	H	0.207	0.234
8	C	-0.182	-0.435
9	N	-0.487	-0.452
10	C	0.323	0.421

	x	y	z	Total
	4.608	-0.658	0.000	4.655
CHELPG
AIM
ESP	4.621	-0.645	0.000	4.666

<r²>	151.496
(<r²>)^1/2	12.308

All results from a given calculation for C4H5N ((E)-2-Butenenitrile)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₄H₅N ((E)-2-Butenenitrile)